First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV

J. Keinonen*, A. Kuronen, P. Tikkanen, H. G. Börner, J. Jolie, S. Ulbig, E. G. Kessler, R. M. Nieminen, M. J. Puska, A. P. Seitsonen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

Theoretical interatomic potentials for KCl and NaCl are tested at energies 5350 eV against experimental data from intrinsic collision cascades. The collisional scattering of Cl with Cl, K, and Na atoms was observed from Doppler-shifted rays depopulating an excited state in recoiling Cl36 produced through the thermal neutron capture Cl35(n,)36Cl. The collisional scattering was simulated with molecular dynamics. Interatomic potentials from the present Iab initioP atomic cluster calculations are proposed for the Cl-Cl, Cl-K, and Cl-Na interactions in KCl and NaCl.

Original languageEnglish
Pages (from-to)3692-3695
Number of pages4
JournalPhysical Review Letters
Volume67
Issue number26
DOIs
Publication statusPublished - 23 Dec 1991
MoE publication typeA1 Journal article-refereed

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